(2-formylphenyl) 4-fluorobenzenesulfonate

C13H9FO4S — CID 14188802

IUPAC(2-formylphenyl) 4-fluorobenzenesulfonate
SMILESO=Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H9FO4S/c14-11-5-7-12(8-6-11)19(16,17)18-13-4-2-1-3-10(13)9-15/h1-9H
InChIKeyYIZQDORBVLWPSH-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.41
Rot. Bonds4

About (2-formylphenyl) 4-fluorobenzenesulfonate

(2-formylphenyl) 4-fluorobenzenesulfonate (PubChem CID 14188802) has the molecular formula C13H9FO4S and a molecular weight of 280.28 g/mol. Its IUPAC name is (2-formylphenyl) 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name(2-formylphenyl) 4-fluorobenzenesulfonate
PubChem CID14188802
Molecular FormulaC13H9FO4S
Molecular Weight280.28 g/mol
Exact Mass280.02
IUPAC Name(2-formylphenyl) 4-fluorobenzenesulfonate
SMILESO=Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H9FO4S/c14-11-5-7-12(8-6-11)19(16,17)18-13-4-2-1-3-10(13)9-15/h1-9H
InChIKeyYIZQDORBVLWPSH-UHFFFAOYSA-N
XLogP2.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) 4-fluorobenzenesulfonate?
The IUPAC name of (2-formylphenyl) 4-fluorobenzenesulfonate (CID 14188802) is (2-formylphenyl) 4-fluorobenzenesulfonate.
What is the SMILES notation for (2-formylphenyl) 4-fluorobenzenesulfonate?
The canonical SMILES for (2-formylphenyl) 4-fluorobenzenesulfonate is O=Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2-formylphenyl) 4-fluorobenzenesulfonate?
The InChIKey is YIZQDORBVLWPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO4S/c14-11-5-7-12(8-6-11)19(16,17)18-13-4-2-1-3-10(13)9-15/h1-9H.
What are the key properties of (2-formylphenyl) 4-fluorobenzenesulfonate?
(2-formylphenyl) 4-fluorobenzenesulfonate has a molecular weight of 280.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) 4-fluorobenzenesulfonate is sourced from PubChem (CID 14188802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).